3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one

C20H21N5OS2 — CID 171147302

IUPAC3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCCC(c3csc(Nc4ccccn4)n3)C2)cs1
InChIInChI=1S/C20H21N5OS2/c1-14-22-16(12-27-14)7-8-19(26)25-10-4-5-15(11-25)17-13-28-20(23-17)24-18-6-2-3-9-21-18/h2-3,6-9,12-13,15H,4-5,10-11H2,1H3,(H,21,23,24)
InChIKeyJTUNHGMQLYCXSP-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.47
Rot. Bonds5

About 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one

3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171147302) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID171147302
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCCC(c3csc(Nc4ccccn4)n3)C2)cs1
InChIInChI=1S/C20H21N5OS2/c1-14-22-16(12-27-14)7-8-19(26)25-10-4-5-15(11-25)17-13-28-20(23-17)24-18-6-2-3-9-21-18/h2-3,6-9,12-13,15H,4-5,10-11H2,1H3,(H,21,23,24)
InChIKeyJTUNHGMQLYCXSP-UHFFFAOYSA-N
XLogP4.47
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766568
(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 132766887
(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 132766736
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
(E)-3-(furan-2-yl)-1-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 132771012
(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766485
1-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110270541
2-methyl-1-[(3S)-3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]propan-1-one
CID 95823746
N-methyl-2-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]acetamide
CID 175655316
(E)-1-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 124952111
2-[2-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]acetamide
CID 110270492
(E)-1-[3-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 132766865

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 171147302) is 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one is Cc1nc(C=CC(=O)N2CCCC(c3csc(Nc4ccccn4)n3)C2)cs1.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JTUNHGMQLYCXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-14-22-16(12-27-14)7-8-19(26)25-10-4-5-15(11-25)17-13-28-20(23-17)24-18-6-2-3-9-21-18/h2-3,6-9,12-13,15H,4-5,10-11H2,1H3,(H,21,23,24).
What are the key properties of 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one?
3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 411.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171147302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).